NP-MRD: Showing NP-Card for 6''-O-xylosyl-glycitin (NP0137882)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-31 16:37:38 UTC

Updated at

2022-05-31 16:37:38 UTC

NP-MRD ID

NP0137882

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6''-O-xylosyl-glycitin

Description

6''-O-xylosyl-glycitin belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. 6''-O-xylosyl-glycitin is found in Pueraria montana. Based on a literature review very few articles have been published on 6''-O-xylosyl-glycitin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218372D          

 50 54  0  0  1  0            999 V2000
   -3.5724   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 16 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 36 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
 39 42  1  0  0  0  0
 10 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  1  0  0  0
  6 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  6  0  0  0
 45 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  6  0  0  0
M  END

     RDKit          3D

 71 75  0  0  0  0  0  0  0  0999 V2000
    1.5471    1.9390    2.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    1.2304    1.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    0.5728    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    0.5966    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -0.0421   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8305   -0.0192    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1676    0.5895    1.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7834   -0.6729   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2037   -0.6990   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547   -1.8499   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2943   -1.8628    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8989   -0.6895    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2582   -0.6664    0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1774    0.4722    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8436    0.4773    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284   -1.3257   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680   -1.3403   -1.8886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301   -0.7207   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.7427   -1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942   -0.1003   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -0.2046   -1.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    0.2648   -0.9445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6111   -0.7840   -0.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604   -0.3102   -0.1042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6305   -1.5230    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740   -1.5032    0.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915   -0.8710    0.3875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3210   -0.0416    1.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2616    0.8610    1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5252    0.1893    0.5029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1525    1.1188   -0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2310   -1.0284   -0.3075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3584   -1.8311   -0.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1002   -1.8591    0.2604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8055   -2.8565   -0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192    0.7952   -0.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1211    1.5809    0.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684    1.7740   -1.4802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1414    2.4730   -2.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146    1.0601   -2.1011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4127    1.8870   -2.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.3091    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943    2.3390    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    2.7753    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018    1.1291    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4648   -2.7642   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9031   -2.7573    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6979    0.1779    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7037    1.3832    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2871    1.3815    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0371   -1.8684   -2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630   -1.2865   -2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    0.8634   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132   -0.0320    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -2.3858    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239   -1.9416   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9506   -0.2618   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5546    1.4800    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8657    1.5854    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2251   -0.0474    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5288    1.8777    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9296   -0.7761   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0241   -1.5380   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3454   -2.2617    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8932   -3.2393   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209    0.5021   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374    2.3766    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    2.5181   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083    3.4294   -2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276    0.3264   -2.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220    1.3681   -2.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20  3  2  0
  3  2  1  0
  2  1  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 22 40  1  0
 40 41  1  0
 40 38  1  0
 38 39  1  0
 38 36  1  0
 36 37  1  0
 27 34  1  0
 34 35  1  0
 34 32  1  0
 32 33  1  0
 32 30  1  0
 36 24  1  0
 19 20  1  0
 15  9  1  0
 18  5  1  0
 30 60  1  1
 31 61  1  0
 29 58  1  0
 29 59  1  0
 27 57  1  6
 25 55  1  0
 25 56  1  0
 24 54  1  1
 22 53  1  1
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
 16 51  1  0
 19 52  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 40 70  1  6
 41 71  1  0
 38 68  1  1
 39 69  1  0
 36 66  1  6
 37 67  1  0
 34 64  1  1
 35 65  1  0
 32 62  1  6
 33 63  1  0
M  END


  Mrv1652305312218372D          

 50 54  0  0  1  0            999 V2000
   -3.5724   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 16 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 36 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
 39 42  1  0  0  0  0
 10 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  1  0  0  0
  6 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  6  0  0  0
 45 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0137882

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O)CO[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC)C=C4C(=O)C(=COC4=C3)C3=CC=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O14/c1-36-17-6-13-16(37-8-14(20(13)30)11-2-4-12(28)5-3-11)7-18(17)40-27-25(35)23(33)22(32)19(41-27)10-39-26-24(34)21(31)15(29)9-38-26/h2-8,15,19,21-29,31-35H,9-10H2,1H3/t15-,19-,21+,22-,23+,24-,25-,26+,27-/m1/s1

> <INCHI_KEY>
MYJXWCIZOOKQLK-MUCJXJSVSA-N

> <FORMULA>
C27H30O14

> <MOLECULAR_WEIGHT>
578.523

> <EXACT_MASS>
578.163555646

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
57.10101294830512

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <JCHEM_LOGP>
-0.835802351333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.922885965961827

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.962331948081452

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
134.76040000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0      -6.668 -13.090   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      -2.667 -10.780   0.000  0.00  0.00           H+0
HETATM    8  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      -1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   12  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   15  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0       2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   38  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0       1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   41  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   44  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      -4.001 -13.090   0.000  0.00  0.00           H+0
HETATM   47  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0      -5.335 -10.780   0.000  0.00  0.00           H+0
HETATM   50  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   48                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   45                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   42                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15   36                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   21   28                                                  
CONECT   28   27   16                                                       
CONECT   29   24   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29                                                       
CONECT   36   13   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   10   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    6   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45    2   49   50                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₄

Average Mass

578.5230 Da

Monoisotopic Mass

578.16356 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

231288-18-9

SMILES

[H][C@@]1(O)CO[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC)C=C4C(=O)C(=COC4=C3)C3=CC=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C27H30O14/c1-36-17-6-13-16(37-8-14(20(13)30)11-2-4-12(28)5-3-11)7-18(17)40-27-25(35)23(33)22(32)19(41-27)10-39-26-24(34)21(31)15(29)9-38-26/h2-8,15,19,21-29,31-35H,9-10H2,1H3/t15-,19-,21+,22-,23+,24-,25-,26+,27-/m1/s1

InChI Key

MYJXWCIZOOKQLK-MUCJXJSVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pueraria montana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-7-o-glycoside
Isoflavone
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Ether
Oxacycle
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58805184

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100968222

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 6''-O-xylosyl-glycitin (NP0137882)

MOL for NP0137882 (6''-O-xylosyl-glycitin)

3D MOL for NP0137882 (6''-O-xylosyl-glycitin)

3D SDF for NP0137882 (6''-O-xylosyl-glycitin)

3D-SDF for NP0137882 (6''-O-xylosyl-glycitin)

PDB for NP0137882 (6''-O-xylosyl-glycitin)

3D PDB for NP0137882 (6''-O-xylosyl-glycitin)

SMILES for NP0137882 (6''-O-xylosyl-glycitin)

INCHI for NP0137882 (6''-O-xylosyl-glycitin)

Structure for NP0137882 (6''-O-xylosyl-glycitin)

3D Structure for NP0137882 (6''-O-xylosyl-glycitin)